dimethyl({2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine

• ChemBase编号: 755847
• 分子式: C22H25N5S
• 平均质量: 391.5324
• 单一同位素质量: 391.18306683
• SMILES: c1(c2n(cnc2c2ccccc2)CC(c2c(ccs2)C)N(C)C)cn(nc1)C
• Canonical SMILES: CN(C(c1sccc1C)Cn1cnc(c1c1cnn(c1)C)c1ccccc1)C
• InChI: InChI=1S/C22H25N5S/c1-16-10-11-28-22(16)19(25(2)3)14-27-15-23-20(17-8-6-5-7-9-17)21(27)18-12-24-26(4)13-18/h5-13,15,19H,14H2,1-4H3
• InChIKey: ZCWVWPHPUIYGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine
• IUPAC传统名: dimethyl({2-[5-(1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine
• 别名: N,N-dimethyl-2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(3-methyl-2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0930028
• LogD (pH = 7.4): 2.7821462
• Log P: 4.3358016
• 摩尔折射率: 126.8238 cm^3
• 极化性: 46.48641 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.24
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6